N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine

C78H70BN3OS2 — CID 174132060

About N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine

N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine (PubChem CID 174132060) has the molecular formula C78H70BN3OS2 and a molecular weight of 1140.38 g/mol. Its IUPAC name is N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine.

Molecular Properties

• Compound Name: N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine
• PubChem CID: 174132060
• Molecular Formula: C78H70BN3OS2
• Molecular Weight: 1140.38 g/mol
• Exact Mass: 1139.51
• IUPAC Name: N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sccc5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc24)cc1
• InChI: InChI=1S/C78H70BN3OS2/c1-75(2,3)49-22-29-53(30-23-49)80(54-31-24-50(25-32-54)76(4,5)6)56-35-36-58-61-43-60-62-44-63-57-20-16-17-21-68(57)83-74(63)73-72(62)79(82(66(60)46-71(61)85-70(58)42-56)55-33-26-51(27-34-55)77(7,8)9)64-45-69-48(38-39-84-69)40-67(64)81(73)65-37-28-52(78(10,11)12)41-59(65)47-18-14-13-15-19-47/h13-46H,1-12H3
• InChIKey: ODWJATCHHIKVDV-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 22.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.38
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine?

The IUPAC name of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine (CID 174132060) is N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine.

What is the SMILES notation for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine?

The canonical SMILES for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine is CC(C)(C)c1ccc(N2B3c4cc5sccc5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc24)cc1.

What is the InChIKey of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine?

The InChIKey is ODWJATCHHIKVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H70BN3OS2/c1-75(2,3)49-22-29-53(30-23-49)80(54-31-24-50(25-32-54)76(4,5)6)56-35-36-58-61-43-60-62-44-63-57-20-16-17-21-68(57)83-74(63)73-72(62)79(82(66(60)46-71(61)85-70(58)42-56)55-33-26-51(27-34-55)77(7,8)9)64-45-69-48(38-39-84-69)40-67(64)81(73)65-37-28-52(78(10,11)12)41-59(65)47-18-14-13-15-19-47/h13-46H,1-12H3.

What are the key properties of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine?

N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine has a molecular weight of 1140.38 g/mol, XLogP of 22.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-14-oxa-5,33-dithia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine is sourced from PubChem (CID 174132060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).